A1IGM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.47Å | |
| C3 | N2 | sing | 1.35Å | 1.33Å | |
| C3 | O1 | doub | 1.22Å | 1.24Å | |
| C2 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.35Å | 1.37Å | Aromatic |
| N1 | C6 | sing | 1.36Å | 1.36Å | Aromatic |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 128.1° | 125.7° |
| C1 | N1 | C6 | 123.5° | 125.6° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C2 | C3 | 122.7° | 126.2° |
| N1 | C2 | C4 | 107.5° | 107.6° |
| C2 | N1 | C6 | 108.4° | 108.6° |
| C2 | C3 | N2 | 116.5° | 120.0° |
| C2 | C3 | O1 | 121.0° | 120.0° |
| C3 | C2 | C4 | 129.8° | 126.2° |
| N2 | C3 | O1 | 122.4° | 120.0° |
| C3 | N2 | H4 | 120.0° | 120.0° |
| C3 | N2 | H5 | 120.0° | 120.0° |
| C2 | C4 | C5 | 107.5° | 107.1° |
| C2 | C4 | H6 | 126.2° | 126.4° |
| C4 | C5 | C6 | 107.4° | 107.9° |
| C5 | C4 | H6 | 126.3° | 126.5° |
| C4 | C5 | H7 | 126.3° | 126.1° |
| C5 | C6 | N1 | 109.2° | 108.9° |
| C6 | C5 | H7 | 126.3° | 126.1° |
| C5 | C6 | H8 | 125.4° | 125.5° |
| N1 | C6 | H8 | 125.4° | 125.6° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H4 | N2 | H5 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C6 | 179.5° | 179.7° |
| C1 | N1 | C2 | C3 | 0.5° | 0.3° |
| C1 | N1 | C2 | C4 | 178.6° | 179.7° |
| C1 | N1 | C6 | C5 | 178.8° | 179.7° |
| C1 | N1 | C6 | H8 | 1.2° | 0.3° |
| N1 | C1 | H3 | H1 | 120.0° | 120.0° |
| N1 | C1 | H3 | H2 | 120.0° | 119.9° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C2 | C3 | C4 | 178.9° | 179.9° |
| N1 | C2 | C3 | N2 | 146.5° | 175.0° |
| N1 | C2 | C3 | O1 | 34.6° | 5.0° |
| N1 | C2 | C4 | C5 | 0.7° | 0.0° |
| C2 | N1 | C6 | C5 | 0.7° | 0.0° |
| N1 | C2 | C4 | H6 | 179.4° | 179.9° |
| C2 | N1 | C6 | H8 | 179.3° | 180.0° |
| C2 | N1 | C1 | H3 | 180.0° | 84.4° |
| C2 | N1 | C1 | H1 | 60.0° | 155.6° |
| C2 | N1 | C1 | H2 | 60.0° | 35.5° |
| C2 | C3 | N2 | O1 | 178.9° | 180.0° |
| C3 | C2 | C4 | C5 | 179.7° | 180.0° |
| C3 | C2 | N1 | C6 | 180.0° | 180.0° |
| C3 | C2 | C4 | H6 | 0.3° | 0.1° |
| C2 | C3 | N2 | H4 | 178.8° | 5.1° |
| C2 | C3 | N2 | H5 | 1.1° | 175.0° |
| N2 | C3 | C2 | C4 | 32.4° | 5.0° |
| C3 | N2 | H4 | H5 | 179.9° | 179.9° |
| O1 | C3 | C2 | C4 | 146.5° | 175.0° |
| O1 | C3 | N2 | H4 | 0.0° | 174.9° |
| O1 | C3 | N2 | H5 | 180.0° | 5.0° |
| C2 | C4 | C5 | H6 | 180.0° | 179.9° |
| C2 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C2 | N1 | C6 | 0.9° | 0.0° |
| C2 | C4 | C5 | H7 | 179.8° | 180.0° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 0.3° | 0.0° |
| C4 | C5 | C6 | H8 | 179.7° | 180.0° |
| C5 | C6 | N1 | H8 | 180.0° | 180.0° |
| C6 | C5 | C4 | H6 | 179.8° | 179.9° |
| N1 | C6 | C5 | H7 | 179.7° | 180.0° |
| C6 | N1 | C1 | H3 | 0.6° | 95.9° |
| C6 | N1 | C1 | H1 | 119.5° | 24.1° |
| C6 | N1 | C1 | H2 | 120.5° | 144.2° |
| H6 | C4 | C5 | H7 | 0.2° | 0.1° |
| H7 | C5 | C6 | H8 | 0.3° | 0.0° |
| H3 | C1 | H1 | H2 | 119.9° | 120.0° |
